Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Graphical representations:


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Molecular Formula: C6H11NO

Natural Isotopic Abundance Mass: 113.15764

Mono-Isotopic Molecular Masses:

  • C12N14: 113.0840639804
  • C13N14: 119.1041930072
  • C12N15: 114.0810988736
  • C13N15: 120.1012279004

InChI string: InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)

PubChem Compound (CID): 7768
CAS Registry number: 105-60-2
Sigma-Aldrich: W423501_ALDRICH
ChEBI: CHEBI:28579
ChemIDplus: CM3900000
NMRShiftDB: 10009000
DTP/NCI: 117393
EPA DSSTox: 240
ZINC: ZINC00394707
UM-BBD: c0432
KEGG Compound ID: C06593
ChemDB: 4088464
NIST Chemistry WebBook: 676036907
MMCD: cq_03768
MDL: MFCD00006936
PDB Compound ID: ICC

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,